外电场对胸腺嘧啶分子性质的影响

基金项目:

贵州省教育厅自然科学青年项目(黔教科2008098)

详细信息

Influence of the Electric Field on Thymine Molecular Properties

1.
a.Department of Physics and Application Engineering;b. Department of Biology and Chemistry Engineering, Tongren University, Tongren 554300,China;
2.
School of Physics and Electronic Science,Guizhou Normal College,Guiyang 550025,China
3.
Department of Physics, Guizhou University,Guiyang 550025,China

摘要: 利用密度泛函B3LYP方法,采用6-311+G基组对胸腺嘧啶分子的基态结构进行优化,计算了x,y,z三个方向上不同强度外电场条件下胸腺嘧啶的结构、能量和电荷分布.结果表明,外电场对胸腺嘧啶的结构、电荷分布、能量和分子前线轨道能级等特性均有影响,电场对分子特性的影响不仅与强度有关,而且与方向也有关,表现出胸腺分子对于电场的响应具有各向异性
- 胸腺嘧啶 /
- 外电场 /
- 分子结构 /
- 能级
Abstract: The ground state structure of thymine molecule was optimized using density functional method B3LYP basing on the 6-311+G basis set level. The structure, energy, and charge distribution of thymine molecule were calculated under different electric field intensities along x, y, z three directions. The results indicated that the characteristics of structure, charge distribution, energy and frontier orbital energy level difference of the thymine molecular were affected by external electric field. Furthermore, electric field strength of the influence of the molecular properties were not only determined by the electric field intensity, but also related to the direction of the electric field, which show that the response of thymine molecule to electric field was anisotropic
- thymine /
- electric field /
- molecular structure /
- energy level

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